Geometry & MOs

Info

ID:	131564
PubChem CID:	51229077
Reduced:	N3O3C16H23 (1)
Stoich.:	A3B3C16D23 (1)
Weight, g/mol:	360.161997
ΔH_f, kcal/mol:	-111.27
Dipole, Da:	7.47
IP(EA), eV:	-8.65(0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(3-methylpiperidin-1-yl)propan-1-one

Drug info:

PubChemData

Smile

COCCNC(=O)C1CCCN(C1)C(=O)NC2=CC=CC=C2

DOS

IR

Vibrations